MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03026899

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(N)c1ccc(cc1)CCNc1ncnc2c1cc(N)cc2

InChI:

InChI=1/C17H17N5O/c18-13-5-6-15-14(9-13)17(22-10-21-15)20-8-7-11-1-3-12(4-2-11)16(19)23/h1-6,9-10H,7-8,18H2,(H2,19,23)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6743 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -4.04451	SlogP: 1.96547	Reactive groups: 0

Topological Properties
Globularity: 0.0408623	Sterimol/B1: 2.49745	Sterimol/B2: 3.81266	Sterimol/B3: 4.83573
Sterimol/B4: 6.18416	Sterimol/L: 18.391

Surface and Volume Properties
Accessible surface: 562.517	Positive charged surface: 366.612	Negative charged surface: 190.312	Volume: 293.5
Hydrophobic surface: 315.577	Hydrophilic surface: 246.94

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.